7-bromo-4-chloro-2-(chloromethyl)quinazoline

• ChemBase ID: 804951
• Molecular Formular: C9H5BrCl2N2
• Molecular Mass: 291.9594
• Monoisotopic Mass: 289.90131553
• SMILES: c1c(cc2nc(nc(c2c1)Cl)CCl)Br
• Canonical SMILES: ClCc1nc2cc(Br)ccc2c(n1)Cl
• InChI: InChI=1S/C9H5BrCl2N2/c10-5-1-2-6-7(3-5)13-8(4-11)14-9(6)12/h1-3H,4H2
• InChIKey: PYCGXDCXSPKGQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-chloro-2-(chloromethyl)quinazoline
• IUPAC Traditional name: 7-bromo-4-chloro-2-(chloromethyl)quinazoline
• Synonyms: 7-BROMO-4-CHLORO-2-(CHLOROMETHYL)QUINAZOLINE

Database IDs

• CAS Number: 573681-19-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1492195
• LogD (pH = 7.4): 4.14922
• Log P: 4.14922
• Molar Refractivity: 61.667 cm^3
• Polarizability: 24.5091 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%